Molecular Docking and Structure-Based Drug Design Strategies

Pharmaceutical research has successfully incorporated a wealth of molecular modeling methods, within a variety of drug discovery programs, to study complex biological and chemical systems. The integration of computational and experimental strategies has been of great value in the identification and development of novel promising compounds. Broadly used in modern drug design, molecular docking methods explore the ligand conformations adopted within the binding sites of macromolecular targets. This approach also estimates the ligand-receptor binding free energy by evaluating critical phenomena involved in the intermolecular recognition process. Today, as a variety of docking algorithms are available, an…

• FD
  Fundação de Amparo à Pesquisa do Estado de São Paulo

  Awards: 13/07600-3, 13/25658-9
• CN
  Conselho Nacional de Desenvolvimento Científico e Tecnológico

  Award: 13/07600